How Doxorubicin Anticancer Drug Interacts with Folic Acid and APTES Functional Groups: A First Principle Study

Cancer is an abnormal growth of cells which could spread in the body. Cancer is one of the common diseases in the world and chemotherapy is one of the best methods for cancer treatment. There are various types of anticancer drug that uses for chemotherapy. Doxorubicin (DOX) is one the common anticancer drug which widely uses for breast cancer. This anticancer drug has many side effects [1]. Designing novel carriers for this drug with lower side effects is one of the main efforts of researchers. Recently, nanocarriers containing silica with modified surface has been proposed for this aim. Silica nanoparticles can be used separately [2] or as a shell around magnetic nanoparticles [3] for DOX delivery. Many identical ligands could attach to the surface of carriers to facilitate multivalent binding of drugs to tumor cell plasma membranes [4]. Folic acid (FA) as folate has been successfully applied for this aim [5]. Investigating the molecular interactions of folate group with anticancer drugs can be useful to design novel nanomaterials. Moreover, many other compounds were used with folate functional group to enhance the drug loading in experimental studies. 3-aminopropyltriethoxysilane (APTES) is one of the proposed components for this aim [3]. Exploring the impact of these components on the drug adsorption and desorption is a key factor to evaluate the anticancer drug consumption and consequently lowering the side effects of chemotherapy drugs. Computational methods are useful tools to achieve these goals. In this study, for the first time, the interactions of doxorubicin anticancer drug with folate molecule at the presence and absence of APTES component has been investigated. A first principle study based on DFT method was applied for this aim. The adsorption energy as well as the highest occupied molecular orbital (HOMO) were calculated to explore the best structure with higher adsorption energy and the best spatial orientation for drug delivery.